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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -15.4144294 | -15.8392945 | 0.4248651 | 0.0000000 | 15.8392945 | ||||||
cm-1 | 1757.7 | 2768.9 | -1011.2 | ||||||||
eV | -419.448 | 0.218 | -419.230 | -431.009 | 0.343 | -430.666 | 11.561 | -0.125 | 11.436 | 0.000 | 431.009 |